导航

HEAS Data Platform · 材料科学计算数据库

MgV4O6

Alexandria ALEX

Alex-ID: agm005230198 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
MgV4O6
Alex-ID
agm005230198
元素数
3
位点数
22
空间群
Cmcm (#63)
晶系
orthorhombic
体积
233.19
ų
晶胞参数 a
5.2686
Å
晶胞参数 b
5.2686
Å
晶胞参数 c
15.6463
Å
α 角
90.00
°
β 角
90.00
°
γ 角
147.53
°

组成

元素组成（原子分数）
组成信息
化学式
MgV4O6
Mg
2.00 · 9.1%
V
8.00 · 36.4%
O
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-2.3420
eV/atom
校正后总能量
-187.1609
eV
原始总能量
-165.2774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0455
eV
费米能级态密度
5.8097
总磁矩
20.0008
μB

其他信息

原型 ID

AB4C6_331_spg63

分解产物

MgV2O4 V2O3 V

计算时间

2023-05-09 04:29:24.908745

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230198).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005230198
data_agm005230198
_cell_length_a     5.26856
_cell_length_b     5.26856
_cell_length_c     15.64632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.52534
_cell_volume       233.19080
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.35659 0.64341 0.25000 1.00000
  Mg2 Mg 0.64341 0.35659 0.75000 1.00000
  V1 V 0.13277 0.86723 0.54723 1.00000
  V2 V 0.60678 0.39322 0.13945 1.00000
  V3 V 0.86723 0.13277 0.45277 1.00000
  V4 V 0.39322 0.60678 0.86055 1.00000
  V5 V 0.13277 0.86723 0.95277 1.00000
  V6 V 0.86723 0.13277 0.04723 1.00000
  V7 V 0.39322 0.60678 0.63945 1.00000
  V8 V 0.60678 0.39322 0.36055 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.96824 0.03176 0.33654 1.00000
  O4 O 0.03176 0.96824 0.66346 1.00000
  O5 O 0.03176 0.96824 0.83654 1.00000
  O6 O 0.96824 0.03176 0.16346 1.00000
  O7 O 0.22558 0.77442 0.42119 1.00000
  O8 O 0.77442 0.22558 0.57881 1.00000
  O9 O 0.77442 0.22558 0.92119 1.00000
  O10 O 0.22558 0.77442 0.07881 1.00000
  O11 O 0.71569 0.28431 0.25000 1.00000
  O12 O 0.28431 0.71569 0.75000 1.00000
获取直接链接